N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H29N3S — CID 79395785

IUPACN-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCCC(C)C2)nc1C(C)C
InChIInChI=1S/C16H29N3S/c1-5-8-17-10-14-15(12(2)3)18-16(20-14)19-9-6-7-13(4)11-19/h12-13,17H,5-11H2,1-4H3
InChIKeyHBMSXVGSTMSGPS-UHFFFAOYSA-N
MW295.50 g/mol
LogP4.00
Rot. Bonds6

About N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 79395785) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID79395785
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCCC(C)C2)nc1C(C)C
InChIInChI=1S/C16H29N3S/c1-5-8-17-10-14-15(12(2)3)18-16(20-14)19-9-6-7-13(4)11-19/h12-13,17H,5-11H2,1-4H3
InChIKeyHBMSXVGSTMSGPS-UHFFFAOYSA-N
XLogP4.00
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 79395785) is N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(N2CCCC(C)C2)nc1C(C)C.
What is the InChIKey of N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is HBMSXVGSTMSGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-5-8-17-10-14-15(12(2)3)18-16(20-14)19-9-6-7-13(4)11-19/h12-13,17H,5-11H2,1-4H3.
What are the key properties of N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 295.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 79395785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).